GENERAL INFO

Title: 000031975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 I 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1828.62744722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9482 2.2019 -0.2528 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3986 -117.9889 -117.2672 4.4311 -1.1985 0.0575

JOB |

Energies

Energy Value Units
SCF Done: -1828.62737525 Eh
Zero-point correction 0.113918 Eh
Thermal correction to Energy 0.128177 Eh
Thermal correction to Enthalpy 0.129121 Eh
Thermal correction to Gibbs Free Energy 0.068837 Eh
Sum of electronic and zero-point Energies -1828.513457 Eh
Sum of electronic and thermal Energies -1828.499198 Eh
Sum of electronic and thermal Enthalpies -1828.498254 Eh
Sum of electronic and thermal Free Energies -1828.558539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6733 -1.2490 0.0125 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7342 -116.3048 -117.3167 6.6773 0.0448 0.0281

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